Theoretical study of the adsorption of NO, CO and O2 on Cu+ zeolite

被引：10

作者：

Sun, YM ^{[1
]}

Yang, P ^{[1
]}

Cao, AN ^{[1
]}

Zhang, Y ^{[1
]}

机构：

[1] SE Univ, Dept Chem & Chem Engn, Nanjing 210096, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 2001年 / 17卷 / 08期

关键词：

NOx; CO; select catalysis reduction(SCR); adsorption; Hartree-Fock;

D O I：

10.3866/PKU.WHXB20010820

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Based on Hartree-Fock and DFT theories, steric models of NO, CO and O-2 adsorbed on Cu+ in Cu+ zeolite have been obtained. The results show that the most stable structures are formed in linear adsorption of small molecules on Cu+ which can make steric hindrance least and energy minimum, while the other structures of non-linear adsorption can also exist but are much less stable. Potential energy curve and effect of temperature on the adsorption are also computed. At lower temperature the adsorption is more stable in the reaction temperature ranging from 500 to 800 K. Two NO molecules can be stably adsorbed on one Cu+ to form Cu+ (NO) (ON) structure and lead to NO reduction.

引用

页码：761 / 764

页数：4

共 19 条

[1] Selective catalytic reduction of nitric oxide by hydrocarbons
Amiridis, MD
Zhang, TJ
Farrauto, RJ
[J]. APPLIED CATALYSIS B-ENVIRONMENTAL, 1996, 10 (1-3) : 203 - 227
[2] ANDELMAN BJ, 1996, APPL CATAL B-ENVIRON, V11, pL1
[3] MECHANISM OF THE LEAN NOX REACTION OVER CU/ZSM-5
ANSELL, GP
DIWELL, AF
GOLUNSKI, SE
HAYES, JW
RAJARAM, RR
TRUEX, TJ
WALKER, AP
[J]. APPLIED CATALYSIS B-ENVIRONMENTAL, 1993, 2 (01) : 81 - 100
[4] ARMER JN, 1992, APPL CATAL B-ENVIRON, V1, P221
[5] BENSON SW, 1976, THERMOCHEMICAL KINET, P147
[6] Bosch H., 1986, CATAL TODAY, V2, P369, DOI DOI 10.1016/0920-5861(88)80002-6
[7] SELECTIVE CATALYTIC REDUCTION OF NO(X) USING ZEOLITIC CATALYSTS FOR HIGH-TEMPERATURE APPLICATIONS
BYRNE, JW
CHEN, JM
SPERONELLO, BK
[J]. CATALYSIS TODAY, 1992, 13 (01) : 33 - 42
[8] DONALD AM, 1973, STAT THERMODYNAMICS, P327
[9] HAY PJ, 1985, J CHEM PHYS, V82, P270, DOI 10.1063/1.448799
[10] HAY PJ, 1985, J CHEM PHYS, V82, P299, DOI [10.1063/1.448800, 10.1063/1.448799]

← 1 2 →